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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL93047
CHEMBL93047
Compound Name ETHADIONE
ChEMBL Synonyms ETHADIONE
Max Phase 0
Trade Names
Molecular Formula C7H11NO3

Additional synonyms for CHEMBL93047 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1C(=O)OC(C)(C)C1=O
Standard InChI InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3
Standard InChI Key SIGSNYAYBSJATD-UHFFFAOYSA-N

Sources

  • Scientific Literature
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL93047

Molecule Features

CHEMBL93047 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
EpilepsyD004827EFO:0000474epilepsy0ATC

Clinical Data

ClinicalTrials.gov ETHADIONE
The Cochrane Collaboration ETHADIONE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL93047. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1871 Androgen Receptor Homo sapiens 0.588
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.412
CHEMBL208 Progesterone receptor Homo sapiens 0.363

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1871 Androgen Receptor Homo sapiens 0.829
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.800
CHEMBL208 Progesterone receptor Homo sapiens 0.535

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
157.2 157.0739 0.76 1 46.61 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.3 1.3 0 11 0.56

Structural Alerts

There are no structural alerts for CHEMBL93047

Compound Cross References

ATC N - NERVOUS SYSTEM
N03 - ANTIEPILEPTICS
N03A - ANTIEPILEPTICS
N03AC - Oxazolidine derivatives
N03AC03 - ethadione

ChemSpider ChemSpider:SIGSNYAYBSJATD-UHFFFAOYSA-N
Wikipedia Ethadione

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL93047



ACToR 520-77-4
ChEBI 81296
DrugCentral 1072
eMolecules 1950120
EPA CompTox Dashboard DTXSID90199972
FDA SRS I0F8O700BB
IBM Patent System 85D015BF103BAD7CC1FDBB68789F05B2
KEGG Ligand C17724
Mcule MCULE-3210717509
Nikkaji J156.565F
PubChem 10630
PubChem: Thomson Pharma 15016851
SureChEMBL SCHEMBL35279
ZINC ZINC000001634341

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/SIGSNYAYBSJATD-UHFFFAOYSA-N spacer
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